General Information of the Compound
| Compound ID |
CP0854292
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| Compound Name |
[1-((2S,3aS,4S,5S)-2,4-Diphenyl-hexahydro-pyrrolo[1,2-b]isoxazol-5-ylmethyl)-piperidin-4-yl]-ethyl-carbamic acid benzyl ester
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| Structure |
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| Formula |
C34H41N3O3
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| Molecular Weight |
539.72
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| Canonical SMILES |
CCN(C(=O)OCc1ccccc1)C1CCN(C[C@H]2CN3O[C@H](c4ccccc4)C[C@H]3[C@@H]2c2ccccc2)CC1
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| InChI |
InChI=1S/C34H41N3O3/c1-2-36(34(38)39-25-26-12-6-3-7-13-26)30-18-20-35(21-19-30)23-29-24-37-31(33(29)28-16-10-5-11-17-28)22-32(40-37)27-14-8-4-9-15-27/h3-17,29-33H,2,18-25H2,1H3/t29-,31-,32-,33+/m0/s1
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| InChIKey |
JHOUEHSZJCOGEB-DMBLRCPMSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound